Crystallography Open Database

Information card for entry 7028010

Preview

Coordinates	7028010.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H51 Fe O3 P2 Rh
Calculated formula	C42 H51 Fe O3 P2 Rh
SMILES	[Rh]1([P]([c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[c]2([cH]7[cH]8[cH]9[cH]%102)C(=O)O1)(c1ccccc1)c1ccccc1)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)C#[O]
Title of publication	Synthesis, characterization and structure of rhodium(I) carbonyl complexes with O,P-chelating 1′-(diphenylphosphino)ferrocenecarboxylate or P-monodentate 1′-(diphenylphosphino)ferrocenecarboxylic acid
Authors of publication	Štěpnička, Petr; Císařová, Ivana
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1998
Journal issue	17
Pages of publication	2807
a	9.9011 ± 0.0012 Å
b	12.875 ± 0.005 Å
c	15.427 ± 0.0018 Å
α	96.69 ± 0.011°
β	101.283 ± 0.01°
γ	94.459 ± 0.012°
Cell volume	1905.2 ± 0.8 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0391
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0967
Weighted residual factors for all reflections included in the refinement	0.1009
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179986 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/80.	7028010.cif
97539	2014-01-29	cif/ Adding structures of 7028010 via cif-deposit CGI script.	7028010.cif